(3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine

C42H81NO2 — CID 71293133

IUPAC(3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39-41-37-43-38-42(41)40-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43H,3-16,21-40H2,1-2H3/b19-17-,20-18-/t41-,42-/m1/s1
InChIKeyCBIOYQRFGXDXJB-YDAWRACYSA-N
MW632.12 g/mol
LogP12.93
Rot. Bonds36

About (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine

(3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine (PubChem CID 71293133) has the molecular formula C42H81NO2 and a molecular weight of 632.12 g/mol. Its IUPAC name is (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine
PubChem CID71293133
Molecular FormulaC42H81NO2
Molecular Weight632.12 g/mol
Exact Mass631.63
IUPAC Name(3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C42H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39-41-37-43-38-42(41)40-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43H,3-16,21-40H2,1-2H3/b19-17-,20-18-/t41-,42-/m1/s1
InChIKeyCBIOYQRFGXDXJB-YDAWRACYSA-N
XLogP12.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.12
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine?
The IUPAC name of (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine (CID 71293133) is (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine?
The canonical SMILES for (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine is CCCCCCCC/C=C\CCCCCCCCOC[C@H]1CNC[C@@H]1COCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine?
The InChIKey is CBIOYQRFGXDXJB-YDAWRACYSA-N. The full InChI is InChI=1S/C42H81NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-39-41-37-43-38-42(41)40-45-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,41-43H,3-16,21-40H2,1-2H3/b19-17-,20-18-/t41-,42-/m1/s1.
What are the key properties of (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine?
(3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine has a molecular weight of 632.12 g/mol, XLogP of 12.93, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-bis[[(Z)-octadec-9-enoxy]methyl]pyrrolidine is sourced from PubChem (CID 71293133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).